Gaussian 09 GINC-KIMIK2073 CBGUSER 000227073 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.90649999999994 0 1 AuxInfo=1/0/N:12,10,11,13,14,15,16,8,9,3,4,1,2,6,7,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,14.1,15.1/rA:20ClClClClOO1O1CCCCCC3C3C3C3HHHH/rB:;;;;;;s1;s2;s8;s9s10;s8s9;s3s8;s4s9s13;s5s6s10;s5s7s11;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23065.inp" -scrdir="/scratch/" chk=000227073.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 8 9 13 14 15 16 15 16 10 12 13 11 12 14 11 15 17 16 18 19 20 14 1.7461 1.746 1.6923 1.6923 1.3629 1.3631 1.2215 1.2214 1.5496 1.5416 1.5102 1.5495 1.5416 1.5101 1.5436 1.4973 1.0961 1.4972 1.0961 1.0992 1.0976 1.3377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 15 1 1 1 10 10 12 2 2 2 11 11 12 8 8 8 11 11 15 9 9 9 10 10 16 8 8 8 9 9 19 3 3 8 4 4 9 5 5 6 5 5 7 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 10 12 13 12 13 13 11 12 14 12 14 14 11 15 17 15 17 17 10 16 18 16 18 18 9 19 20 19 20 20 8 14 14 9 13 13 6 10 10 7 11 11 112.15 114.9514 113.2886 117.1556 100.0189 110.8117 98.0405 114.9477 113.289 117.1583 100.022 110.8088 98.042 102.9512 116.2308 113.1394 103.8777 109.9912 109.8779 102.9486 116.233 113.1457 103.8837 109.9766 109.8788 93.0878 113.8734 113.4355 113.8721 113.4411 108.624 124.3118 128.214 107.3407 124.3201 128.2004 107.3479 124.5499 110.0257 125.4237 124.5562 110.0213 125.4219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 16 16 15 15 1 1 1 12 12 12 13 13 13 1 1 1 10 10 10 13 13 13 1 1 10 10 12 12 2 2 2 12 12 12 14 14 14 2 2 2 11 11 11 14 14 14 2 2 11 11 12 12 8 8 8 15 15 15 17 17 17 8 8 11 11 17 17 9 9 10 10 18 18 3 3 8 8 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 6 10 7 11 11 15 17 11 15 17 11 15 17 9 19 20 9 19 20 9 19 20 3 14 3 14 3 14 10 16 18 10 16 18 10 16 18 8 19 20 8 19 20 8 19 20 4 13 4 13 4 13 9 16 18 9 16 18 9 16 18 5 6 5 6 5 6 5 7 5 7 5 7 4 9 4 9 177.6252 -2.1 -177.6371 2.0982 -158.8252 88.3646 -40.1549 -37.156 -149.9662 81.5143 65.5004 -47.3098 -175.8292 -178.307 -60.4621 64.4615 58.8443 176.6892 -58.3872 -54.0691 63.7758 -171.3006 -26.79 157.1144 107.8118 -68.2838 -148.2038 35.7006 158.8219 -88.3613 40.1676 37.1521 149.9688 -81.5022 -65.5065 47.3102 175.8391 178.3074 60.4613 -64.4659 -58.8462 -176.6922 58.3806 54.0652 -63.7808 171.2919 26.7743 -157.1021 -107.8214 68.3022 148.1909 -35.6855 0.0013 -121.6021 120.847 121.6009 -0.0025 -117.5535 -120.8455 117.5511 0.0001 113.4867 -66.2356 1.2089 -178.5134 -116.4233 63.8544 -113.4839 66.2487 -1.2043 178.5282 116.4145 -63.853 0.0225 -175.9032 175.9176 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35324 LenC2= 6414 LenP2D= 20707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.06D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00923 0.01099 0.01298 0.01665 0.01738 0.01973 0.03191 0.03369 0.03430 0.04401 0.04586 0.05152 0.05170 0.05349 0.05621 0.06003 0.06026 0.06589 0.07202 0.07929 0.08167 0.08518 0.10288 0.12514 0.13355 0.17656 0.19310 0.21885 0.23658 0.24121 0.24580 0.24684 0.24998 0.25093 0.26706 0.26834 0.28036 0.28886 0.29870 0.30874 0.31089 0.31927 0.33801 0.34038 0.34100 0.34117 0.34781 0.36833 0.39742 0.50753 0.52783 0.94743 0.95041 RFO step: Lambda=-5.33417634D-06. 1 2 3 0.00145442 0.00000499 0.00000000 0.00001231 0.00001169 0.00001169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.48764 3.48764 3.34883 3.34884 2.73885 2.73890 2.32174 2.32174 2.99731 2.94385 2.89937 2.99731 2.94384 2.89938 2.94588 2.89131 2.08246 2.89130 2.08246 2.07673 2.08317 2.57812 1.93737 1.98581 2.02023 2.02628 1.74474 1.89937 1.75455 1.98580 2.02023 2.02628 1.74473 1.89938 1.75455 1.79075 2.02070 1.90168 1.84549 1.99217 1.91298 1.79075 2.02070 1.90169 1.84550 1.99216 1.91298 1.61481 1.96700 1.97880 1.96700 1.97880 1.93813 2.17558 2.23626 1.86396 2.17558 2.23627 1.86396 2.12027 1.89784 2.26502 2.12025 1.89783 2.26505 -3.09439 0.03661 3.09442 -0.03661 -2.82293 1.45972 -0.70534 -0.65841 -2.65895 1.45917 1.17118 -0.82936 -2.99442 -3.10030 -1.07706 1.14341 1.04252 3.06576 -0.99696 -0.90288 1.12036 -2.94236 -0.46675 2.79618 1.80031 -1.21995 -2.66008 0.60285 2.82294 -1.45970 0.70536 0.65843 2.65897 -1.45916 -1.17116 0.82938 2.99444 3.10030 1.07707 -1.14341 -1.04253 -3.06576 0.99696 0.90288 -1.12035 2.94236 0.46675 -2.79620 -1.80031 1.21993 2.66008 -0.60287 -0.00001 -2.12467 2.05445 2.12466 -0.00001 -2.10407 -2.05446 2.10406 -0.00001 1.94755 -1.20580 -0.02154 3.10830 -2.17647 0.95337 -1.94754 1.20577 0.02154 -3.10833 2.17647 -0.95340 -0.00001 -3.01466 3.01466 0.00001 -0.00064 -0.00064 -0.00070 -0.00070 -0.00014 -0.00014 0.00034 0.00034 0.00022 0.00024 -0.00010 0.00022 0.00024 -0.00011 0.00015 -0.00007 -0.00003 -0.00007 -0.00003 0.00013 0.00009 0.00023 -0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00002 -0.00001 0.00000 -0.00007 -0.00001 0.00007 0.00002 -0.00001 0.00000 -0.00007 -0.00002 0.00007 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00006 0.00005 -0.00006 -0.00005 0.00000 0.00007 -0.00001 0.00001 0.00009 0.00000 -0.00002 0.00006 -0.00003 0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00006 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00001 -0.00002 -0.00009 0.00000 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00004 0.00002 0.00006 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00006 -0.00007 -0.00003 -0.00004 -0.00001 -0.00002 0.00006 0.00007 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00152 -0.00152 -0.00156 -0.00156 -0.00019 -0.00020 -0.00009 -0.00009 -0.00033 0.00049 -0.00081 -0.00033 0.00049 -0.00081 -0.00004 -0.00067 -0.00011 -0.00067 -0.00011 0.00016 0.00022 0.00007 -0.00080 -0.00001 -0.00041 0.00042 0.00018 -0.00106 0.00087 0.00000 -0.00041 0.00042 0.00018 -0.00105 0.00087 -0.00006 -0.00075 -0.00006 -0.00021 -0.00016 0.00112 -0.00006 -0.00075 -0.00006 -0.00021 -0.00017 0.00111 -0.00060 0.00043 0.00050 0.00043 0.00050 -0.00107 0.00008 -0.00012 -0.00002 0.00008 -0.00012 -0.00002 0.00004 0.00051 -0.00042 0.00004 0.00051 -0.00043 0.00239 0.00252 -0.00237 -0.00252 0.00010 0.00074 -0.00015 -0.00028 0.00036 -0.00053 0.00046 0.00110 0.00021 0.00000 0.00030 -0.00038 0.00010 0.00039 -0.00029 0.00093 0.00123 0.00055 -0.00044 0.00006 -0.00105 -0.00056 -0.00080 -0.00031 -0.00010 -0.00074 0.00015 0.00028 -0.00036 0.00053 -0.00045 -0.00109 -0.00020 0.00000 -0.00030 0.00039 -0.00010 -0.00040 0.00029 -0.00093 -0.00122 -0.00054 0.00043 -0.00008 0.00104 0.00053 0.00079 0.00028 0.00000 0.00096 -0.00019 -0.00097 -0.00001 -0.00116 0.00019 0.00115 0.00000 -0.00209 -0.00192 -0.00150 -0.00134 -0.00182 -0.00165 0.00210 0.00191 0.00152 0.00133 0.00182 0.00163 0.00000 0.00052 -0.00050 0.00002 -0.00152 -0.00152 -0.00135 -0.00135 -0.00024 -0.00025 0.00044 0.00044 0.00145 0.00019 0.00011 0.00144 0.00020 0.00011 0.00104 0.00005 -0.00007 0.00005 -0.00007 0.00030 0.00005 0.00049 0.00011 0.00035 0.00007 0.00016 0.00003 0.00065 -0.00142 0.00035 0.00007 0.00016 0.00004 0.00062 -0.00140 0.00012 -0.00017 0.00015 -0.00023 -0.00006 0.00017 0.00012 -0.00019 0.00015 -0.00023 -0.00006 0.00019 0.00102 -0.00029 -0.00006 -0.00029 -0.00005 -0.00017 -0.00001 -0.00016 0.00033 -0.00001 -0.00016 0.00032 0.00008 0.00009 -0.00017 0.00008 0.00009 -0.00018 0.00414 0.00405 -0.00426 -0.00402 0.00039 0.00068 0.00045 0.00067 0.00095 0.00073 -0.00069 -0.00040 -0.00063 -0.00017 -0.00007 -0.00061 -0.00065 -0.00055 -0.00109 -0.00097 -0.00087 -0.00141 0.00061 -0.00061 0.00184 0.00061 0.00148 0.00025 -0.00042 -0.00071 -0.00048 -0.00070 -0.00100 -0.00077 0.00065 0.00035 0.00058 0.00017 0.00007 0.00060 0.00066 0.00056 0.00109 0.00095 0.00085 0.00139 -0.00061 0.00066 -0.00181 -0.00054 -0.00146 -0.00019 0.00002 0.00028 0.00024 -0.00022 0.00004 0.00000 -0.00020 0.00006 0.00002 -0.00249 -0.00260 -0.00240 -0.00250 -0.00228 -0.00239 0.00244 0.00271 0.00234 0.00261 0.00223 0.00250 0.00001 -0.00133 0.00131 -0.00003 -0.00304 -0.00304 -0.00291 -0.00292 -0.00043 -0.00045 0.00035 0.00035 0.00112 0.00068 -0.00069 0.00111 0.00069 -0.00070 0.00101 -0.00062 -0.00018 -0.00062 -0.00018 0.00046 0.00027 0.00056 -0.00063 0.00034 -0.00035 0.00058 0.00021 -0.00041 -0.00054 0.00034 -0.00035 0.00058 0.00022 -0.00043 -0.00054 0.00006 -0.00094 0.00009 -0.00043 -0.00023 0.00129 0.00006 -0.00095 0.00009 -0.00043 -0.00023 0.00130 0.00042 0.00014 0.00044 0.00014 0.00044 -0.00124 0.00006 -0.00028 0.00030 0.00007 -0.00028 0.00030 0.00006 0.00059 -0.00065 0.00006 0.00060 -0.00066 0.00653 0.00658 -0.00664 -0.00656 0.00050 0.00141 0.00031 0.00039 0.00130 0.00020 -0.00023 0.00069 -0.00042 -0.00017 0.00023 -0.00099 -0.00055 -0.00015 -0.00138 -0.00004 0.00036 -0.00086 0.00018 -0.00055 0.00078 0.00004 0.00068 -0.00005 -0.00052 -0.00144 -0.00033 -0.00042 -0.00134 -0.00024 0.00019 -0.00073 0.00038 0.00017 -0.00023 0.00099 0.00056 0.00016 0.00138 0.00003 -0.00037 0.00085 -0.00018 0.00058 -0.00077 -0.00001 -0.00068 0.00009 0.00002 0.00124 0.00005 -0.00119 0.00003 -0.00116 -0.00002 0.00121 0.00002 -0.00457 -0.00452 -0.00389 -0.00384 -0.00410 -0.00404 0.00453 0.00461 0.00385 0.00393 0.00405 0.00414 0.00001 -0.00082 0.00081 -0.00002 3.48460 3.48460 3.34592 3.34592 2.73842 2.73845 2.32209 2.32209 2.99843 2.94453 2.89868 2.99842 2.94453 2.89868 2.94689 2.89069 2.08228 2.89068 2.08228 2.07719 2.08344 2.57868 1.93674 1.98615 2.01988 2.02687 1.74495 1.89896 1.75401 1.98615 2.01988 2.02687 1.74496 1.89895 1.75401 1.79081 2.01977 1.90178 1.84507 1.99194 1.91427 1.79081 2.01975 1.90178 1.84507 1.99193 1.91428 1.61523 1.96715 1.97924 1.96715 1.97924 1.93689 2.17565 2.23599 1.86426 2.17565 2.23599 1.86426 2.12033 1.89843 2.26437 2.12032 1.89843 2.26438 -3.08786 0.04319 3.08778 -0.04317 -2.82243 1.46113 -0.70503 -0.65802 -2.65765 1.45938 1.17095 -0.82868 -2.99484 -3.10046 -1.07683 1.14242 1.04197 3.06560 -0.99833 -0.90291 1.12072 -2.94322 -0.46657 2.79563 1.80108 -1.21990 -2.65940 0.60280 2.82242 -1.46114 0.70502 0.65800 2.65763 -1.45939 -1.17097 0.82865 2.99482 3.10047 1.07684 -1.14242 -1.04197 -3.06560 0.99834 0.90291 -1.12072 2.94321 0.46656 -2.79562 -1.80108 1.21992 2.65941 -0.60278 0.00001 -2.12343 2.05451 2.12346 0.00002 -2.10523 -2.05448 2.10526 0.00001 1.94297 -1.21032 -0.02543 3.10446 -2.18056 0.94933 -1.94301 1.21038 0.02539 -3.10440 2.18053 -0.94926 0.00000 -3.01548 3.01547 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000699 0.000135 0.009459 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.757717e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 8 9 13 14 15 16 15 16 10 12 13 11 12 14 11 15 17 16 18 19 20 14 1.8456 1.8456 1.7721 1.7721 1.4493 1.4494 1.2286 1.2286 1.5861 1.5578 1.5343 1.5861 1.5578 1.5343 1.5589 1.53 1.102 1.53 1.102 1.099 1.1024 1.3643 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 15 1 1 1 10 10 12 2 2 2 11 11 12 8 8 8 11 11 15 9 9 9 10 10 16 8 8 8 9 9 19 3 3 8 4 4 9 5 5 6 5 5 7 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 10 12 13 12 13 13 11 12 14 12 14 14 11 15 17 15 17 17 10 16 18 16 18 18 9 19 20 19 20 20 8 14 14 9 13 13 6 10 10 7 11 11 111.0034 113.7784 115.7504 116.0976 99.966 108.8258 100.5286 113.7782 115.7506 116.0975 99.9658 108.8262 100.5283 102.6025 115.7777 108.9585 105.7389 114.1427 109.6057 102.6026 115.7775 108.9586 105.7391 114.1425 109.6057 92.5218 112.7009 113.3767 112.701 113.3767 111.047 124.6518 128.1284 106.7968 124.6515 128.1286 106.7968 121.4825 108.7383 129.7758 121.4816 108.7376 129.7775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 16 16 15 15 1 1 1 12 12 12 13 13 13 1 1 1 10 10 10 13 13 13 1 1 10 10 12 12 2 2 2 12 12 12 14 14 14 2 2 2 11 11 11 14 14 14 2 2 11 11 12 12 8 8 8 15 15 15 17 17 17 8 8 11 11 17 17 9 9 10 10 18 18 3 3 8 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 15 15 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 6 10 7 11 11 15 17 11 15 17 11 15 17 9 19 20 9 19 20 9 19 20 3 14 3 14 3 14 10 16 18 10 16 18 10 16 18 8 19 20 8 19 20 8 19 20 4 13 4 13 4 13 9 16 18 9 16 18 9 16 18 5 6 5 6 5 6 5 7 5 7 5 7 4 9 4 -177.2956 2.0975 177.2972 -2.0977 -161.7419 83.6356 -40.4131 -37.7244 -152.3469 83.6044 67.1036 -47.5189 -171.5676 -177.634 -61.7112 65.5124 59.7321 175.6549 -57.1215 -51.7311 64.1917 -168.5848 -26.7428 160.2095 103.1499 -69.8977 -152.4116 34.5408 161.7427 -83.6346 40.414 37.7251 152.3478 -83.6036 -67.1026 47.5201 171.5687 177.634 61.7113 -65.5124 -59.7323 -175.655 57.1213 51.7313 -64.1914 168.5849 26.7427 -160.2105 -103.1502 69.8966 152.4115 -34.5417 -0.0004 -121.7347 117.7114 121.734 -0.0003 -120.5542 -117.7121 120.5536 -0.0003 111.5861 -69.0873 -1.2339 178.0927 -124.7024 54.6242 -111.5858 69.0856 1.2344 -178.0942 124.7028 -54.6258 -0.0004 -172.7273 172.7275 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.90649999999994 AuxInfo=1/0/N:12,10,11,13,14,15,16,8,9,3,4,1,2,6,7,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,14.1,15.1/rA:20ClClClClOO1O1CCCCCC3C3C3C3HHHH/rB:;;;;;;s1;s2;s8;s9s10;s8s9;s3s8;s4s9s13;s5s6s10;s5s7s11;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.445500 0.000000 3.335445 5.459869 0.000000 5.459717 3.335471 3.431100 0.000000 4.782283 4.782227 4.276054 4.276080 0.000000 3.649738 6.165008 3.799866 5.476683 2.288672 0.000000 6.165034 3.649511 5.476919 3.800163 2.288790 4.533600 0.000000 1.746052 3.903336 2.833050 3.962906 3.465180 3.187676 4.506381 0.000000 3.903383 1.746020 3.963042 2.832996 3.465146 4.506387 3.187540 2.238100 0.000000 2.780752 4.017123 3.792013 4.435643 2.344625 2.419587 3.584873 1.549565 2.419827 0.000000 4.017272 2.780615 4.435743 3.791950 2.344635 3.585023 2.419333 2.419920 1.549503 1.543600 0.000000 2.748358 2.748397 3.884871 3.884780 4.263739 4.555082 4.555001 1.541563 1.541637 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-0.00003 -0.00515 -0.08435 0.00002 0.00004 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97478 1.00928 1.08984 0.92595 1.78586 1.80140 1.80136 0.22827 0.22698 0.22702 0.71400 0.91158 0.91085 0.55186 0.89234 0.89080 0.74383 1.22402 0.97478 1.00928 1.08984 0.92596 1.78587 1.80140 1.80136 0.22827 0.22698 0.22702 0.71406 0.91153 0.91086 0.55193 0.89223 0.89079 0.74383 1.22401 0.97503 1.00846 1.10097 0.91056 1.79578 1.80168 1.79088 0.22693 0.22697 0.22746 0.84597 0.91443 0.78221 0.74163 0.90781 0.64742 0.74383 1.22401 0.97503 1.00846 1.10096 0.91056 1.79578 1.80168 1.79088 0.22693 0.22697 0.22746 0.84608 0.91440 0.78217 0.74174 0.90775 0.64732 1.13231 0.85925 0.95981 0.84455 1.02303 1.22060 1.22761 0.07285 0.38276 0.39718 1.13254 0.85908 0.98422 0.84468 1.09279 1.14689 1.13571 0.21680 0.36564 0.35706 1.13254 0.85908 0.98422 0.84462 1.09283 1.14696 1.13570 0.21667 0.36562 0.35699 1.17436 0.81380 0.71273 0.73570 0.81614 0.87490 0.89176 0.05833 0.10196 0.06740 1.17436 0.81380 0.71273 0.73573 0.81618 0.87489 0.89179 0.05839 0.10193 0.06736 1.17422 0.81397 0.72408 0.59030 0.87460 0.86736 0.92885 0.03243 0.03670 0.23379 1.17422 0.81397 0.72408 0.59024 0.87464 0.86738 0.92885 0.03247 0.03666 0.23375 1.17435 0.81396 0.73130 0.61298 0.79869 0.92898 0.92123 0.01674 0.27229 0.20391 1.17428 0.81385 0.73620 0.59264 0.90535 0.87177 0.84380 -0.07579 0.24079 -0.02231 1.17428 0.81385 0.73621 0.59253 0.90538 0.87181 0.84385 -0.07580 0.24083 -0.02244 1.17449 0.81387 0.80643 0.22070 0.84356 0.82987 0.82038 0.03056 0.15001 0.13782 1.17449 0.81387 0.80644 0.22068 0.84361 0.82986 0.82037 0.03057 0.15000 0.13778 0.51016 0.14280 0.51013 0.14284 0.51046 0.16781 0.51555 0.20792 -0.0013 2.4699 -3.9191 4.6324 -134.3293 -123.1831 -111.0877 0.0052 0.0007 5.8158 -11.4626 -0.3164 11.7790 0.0052 0.0007 5.8158 -0.0264 -93.8241 -36.0961 -0.0237 -15.7503 -9.7776 -0.0115 -39.2755 -26.5507 -0.0012 -2304.4759 -1562.2741 -1145.8266 0.0435 -0.0006 0.0886 -24.6756 -0.0158 -30.5293 -685.7076 -551.3270 -448.8739 8.5163 -0.0175 0.0153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.90649999999994 AuxInfo=1/0/N:12,10,11,13,14,15,16,8,9,3,4,1,2,6,7,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,14.1,15.1/rA:20ClClClClOO1O1CCCCCC3C3C3C3HHHH/rB:;;;;;;s1;s2;s8;s9s10;s8s9;s3s8;s4s9s13;s5s6s10;s5s7s11;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.706240 0.000000 3.435762 5.663607 0.000000 5.663606 3.435758 3.552600 0.000000 4.899611 4.899612 4.204760 4.204774 0.000000 3.744461 6.360236 3.805120 5.561914 2.338790 0.000000 6.360240 3.744454 5.561907 3.805130 2.338800 4.632064 0.000000 1.845578 4.031263 2.930250 4.072270 3.546464 3.317200 4.629336 0.000000 4.031262 1.845578 4.072270 2.930252 3.546468 4.629335 3.317203 2.251031 0.000000 2.877927 4.144621 3.834043 4.498674 2.422034 2.501155 3.671062 1.586109 2.454560 0.000000 4.144619 2.877925 4.498672 3.834056 2.422043 3.671061 2.501165 2.454558 1.586109 1.558893 0.000000 2.886367 2.886368 4.051915 4.051912 4.363776 4.689219 4.689219 1.557818 1.557815 2.407857 2.407852 0.000000 2.872535 4.004547 1.772127 2.826162 3.461755 3.624393 4.410860 1.534281 2.329178 2.537780 2.926964 2.377875 0.000000 4.004542 2.872538 2.826158 1.772129 3.461764 4.410862 3.624404 2.329175 1.534286 2.926965 2.537791 2.377872 1.364280 0.000000 3.634349 5.180758 3.673949 4.688804 1.449335 1.228614 3.546149 2.639583 3.513538 1.530015 2.462731 3.788549 2.974624 3.479597 0.000000 5.180767 3.634331 4.688815 3.673970 1.449364 3.546162 1.228610 3.513543 2.639578 2.462732 1.530012 3.788544 3.479605 2.974641 2.388942 0.000000 2.912901 4.745984 4.708315 5.559582 3.190421 2.836897 4.409596 2.205865 3.225551 1.101991 2.247176 2.825715 3.484139 3.936479 2.164910 3.250297 0.000000 4.745971 2.912905 5.559578 4.708333 3.190435 4.409592 2.836922 3.225542 2.205867 2.247175 1.101992 2.825704 3.936476 3.484150 3.250301 2.164906 2.460343 0.000000 3.153243 3.153248 4.145899 4.145893 5.281601 5.525695 5.525696 2.226179 2.226178 3.423174 3.423171 1.098957 2.662625 2.662618 4.710666 4.710663 3.843597 3.843588 0.000000 3.196261 3.196262 5.027237 5.027235 4.788086 5.037716 5.037717 2.237132 2.237129 2.626715 2.626707 1.102366 3.386717 3.386715 4.148014 4.148004 2.621243 2.621225 1.814679 0.000000 0.4606659 0.3243154 0.3065115 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35324 LenC2= 6374 LenP2D= 20443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.26D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2409.86006647637 -2409.62489369457 0.235172781801 -2410.05495609011 -0.430062395541 -2410.10608672624 -0.051130636127 -2410.14799133569 -0.041904609455 -2410.15838488830 -0.010393552605 -2410.15955642452 -0.001171536225 -2410.15957466269 -0.000018238171 -2410.15957879356 -0.000004130865 -2410.15982956743 -0.000250773870 -2410.15982991681 -0.000000349382 -2410.15982944669 0.000000470125 -2410.15983010174 -0.000000655056 -2410.15983012544 -0.000000023703 -2410.15983012643 -0.000000000986 -2410.15983012652 -0.000000000085 -2410.15983012651 0.000000000006 -2410.15983012655 -0.000000000042 -2410.15983013 18 2.404071269825e+03 -9.152326163220e+03 2.614038654514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216240. IVT= 140990 IEndB= 140990 NGot= 498073600 MDV= 295917561 LenX= 295917561 LenY= 295877120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04531268e-04 9.71731796e-01 -1.54188333e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 0.043120973 0.010988954 -0.008525611 -0.043137162 0.011018356 -0.008524429 0.026503226 0.004457054 0.033653471 -0.026554395 0.004467853 0.033700072 -0.000105322 -0.040711458 0.039033200 0.017739898 -0.012537910 0.011455753 -0.017921016 -0.012599183 0.011536051 -0.019440401 0.004576691 -0.006830389 0.019449205 0.004579724 -0.006884474 -0.011042756 -0.002012273 -0.009477968 0.011099510 -0.002000375 -0.009588955 -0.000013440 0.003741874 -0.015411285 0.004649823 -0.007212983 -0.013629814 -0.004589039 -0.007157172 -0.013587888 0.039132582 0.017959775 -0.016205419 -0.038876275 0.017957338 -0.016221473 0.008496864 0.003802354 -0.001586193 -0.008501617 0.003820694 -0.001546057 -0.000001673 -0.000392581 0.003185324 -0.000008985 -0.002746733 -0.004543915 0.043137162 0.017675754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2410.19045495373 -2410.19106194044 -0.000606986706 -2410.19093912752 0.000122812919 -2410.19107788868 -0.000138761165 -2410.19108241230 -0.000004523616 -2410.19136831872 -0.000285906423 -2410.19136880880 -0.000000490073 -2410.19136866763 0.000000141164 -2410.19136888226 -0.000000214633 -2410.19136888605 -0.000000003783 -2410.19136888621 -0.000000000160 -2410.19136888634 -0.000000000134 -2410.19136888632 0.000000000022 -2410.19136888637 -0.000000000051 -2410.19136889 14 2.402568943434e+03 -9.062938946389e+03 2.570389463092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216240. IVT= 140990 IEndB= 140990 NGot= 498073600 MDV= 295917561 LenX= 295917561 LenY= 295877120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22399 0.97505 1.00971 1.09406 0.92018 1.78367 1.80168 1.80172 0.22889 0.22727 0.22726 0.68006 0.91116 0.91191 0.56787 0.92194 0.92016 0.74385 1.22399 0.97505 1.00971 1.09406 0.92018 1.78368 1.80167 1.80172 0.22889 0.22727 0.22726 0.68012 0.91110 0.91191 0.56796 0.92184 0.92017 0.74386 1.22397 0.97541 1.00862 1.10384 0.91444 1.79515 1.80214 1.78955 0.22730 0.22718 0.22790 0.83372 0.91721 0.76059 0.76559 0.92944 0.66673 0.74386 1.22397 0.97541 1.00862 1.10384 0.91444 1.79515 1.80214 1.78955 0.22730 0.22718 0.22790 0.83375 0.91720 0.76058 0.76562 0.92943 0.66671 1.13254 0.85907 0.96816 0.89089 0.98967 1.19824 1.19250 0.14256 0.41279 0.40653 1.13258 0.85904 0.98820 0.84600 1.09977 1.12528 1.13725 0.22713 0.35313 0.35776 1.13258 0.85904 0.98820 0.84600 1.09974 1.12532 1.13724 0.22708 0.35318 0.35775 1.17454 0.81381 0.71364 0.76348 0.77271 0.85563 0.87157 0.10047 0.08795 0.04466 1.17454 0.81381 0.71364 0.76348 0.77274 0.85560 0.87158 0.10048 0.08794 0.04467 1.17431 0.81400 0.72444 0.61354 0.86442 0.84945 0.91913 0.03905 0.03302 0.22501 1.17431 0.81400 0.72444 0.61354 0.86444 0.84943 0.91913 0.03908 0.03300 0.22500 1.17437 0.81401 0.73280 0.62513 0.78934 0.93396 0.91719 0.02278 0.26762 0.19167 1.17443 0.81390 0.73457 0.64657 0.87951 0.85306 0.81466 -0.09310 0.24257 -0.02822 1.17443 0.81390 0.73457 0.64657 0.87952 0.85306 0.81465 -0.09311 0.24258 -0.02822 1.17466 0.81386 0.80572 0.27627 0.82500 0.80569 0.79808 0.03098 0.14698 0.14148 1.17466 0.81386 0.80572 0.27628 0.82503 0.80565 0.79808 0.03097 0.14699 0.14148 0.50659 0.15632 0.50659 0.15632 0.50876 0.17411 0.51110 0.21693 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl O O O C C C C C C C C C H H H H 0.049575 0.049574 0.087364 0.087361 -0.192955 -0.126135 -0.126121 -0.198478 -0.198477 -0.256376 -0.256369 -0.468869 -0.037963 -0.037965 0.181280 0.181276 0.337089 0.337089 0.317128 0.271975 0.00000 1.20945835e-04 1.07929325e+00 -1.71594835e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 2.7433 -4.3615 5.1525 -134.0425 -125.0839 -111.4039 0.0024 0.0017 5.6182 -10.5324 -1.5738 12.1062 0.0024 0.0017 5.6182 -0.0162 -87.4423 -41.6197 -0.0139 -16.4599 -10.9067 -0.0092 -36.7488 -29.7317 -0.0042 -2466.9212 -1574.7250 -1207.7684 0.0662 0.0251 0.1202 -6.7952 0.0097 -12.8217 -719.1977 -587.9653 -464.7167 16.1521 -0.0027 0.0240 0 -2410.1913689 3.149E-9 3.316E-4 -7.8305732,-1.1700754,9.0006485,0.0017518,0.0012308,4.1769943 C01 [X(C9H4Cl4O3)] 0.0001209 1.0792932 -1.7159484 @ -0.000613399 -0.000154286 0.000123355 0.000613609 -0.000154726 0.000123139 -0.000446380 -0.000012362 -0.000542826 0.000447183 -0.000012503 -0.000543351 -0.000005489 0.000192841 0.000068850 0.000315659 -0.000153032 0.000007456 -0.000317530 -0.000153733 0.000005764 0.000857951 0.000326753 0.000076762 -0.000857650 0.000327163 0.000077533 0.000356077 -0.000364183 -0.000093349 -0.000357482 -0.000363892 -0.000093300 0.000000628 -0.000016113 0.000005334 0.000673507 -0.000037787 0.000432705 -0.000675510 -0.000040518 0.000432034 -0.000655298 0.000146668 0.000040965 0.000664029 0.000146047 0.000047134 -0.000035079 0.000060271 0.000003694 0.000035100 0.000060729 0.000003591 -0.000000046 0.000136633 -0.000063070 0.000000118 0.000066030 -0.000112420 297.90649999999994 AuxInfo=1/0/N:12,10,11,13,14,15,16,8,9,3,4,1,2,6,7,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,14.1,15.1/rA:20ClClClClOO1O1CCCCCC3C3C3C3HHHH/rB:;;;;;;s1;s2;s8;s9s10;s8s9;s3s8;s4s9s13;s5s6s10;s5s7s11;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000227073 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H4Cl4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.90649999999994 0 1 AuxInfo=1/0/N:12,10,11,13,14,15,16,8,9,3,4,1,2,6,7,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,14.1,15.1/rA:20ClClClClOO1O1CCCCCC3C3C3C3HHHH/rB:;;;;;;s1;s2;s8;s9s10;s8s9;s3s8;s4s9s13;s5s6s10;s5s7s11;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23492.inp" -scrdir="/scratch/" chk=000227073-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000781 0.000322 0.026589 0.005580 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.525593e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.7890456607 200 448 200 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.90649999999994 AuxInfo=1/0/N:12,10,11,13,14,15,16,8,9,3,4,1,2,6,7,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,14.1,15.1/rA:20ClClClClOO1O1CCCCCC3C3C3C3HHHH/rB:;;;;;;s1;s2;s8;s9s10;s8s9;s3s8;s4s9s13;s5s6s10;s5s7s11;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.706240 0.000000 3.435762 5.663607 0.000000 5.663606 3.435758 3.552601 0.000000 4.899611 4.899613 4.204760 4.204775 0.000000 3.744460 6.360236 3.805121 5.561915 2.338789 0.000000 6.360241 3.744455 5.561908 3.805131 2.338801 4.632064 0.000000 1.845579 4.031264 2.930250 4.072270 3.546463 3.317200 4.629336 0.000000 4.031262 1.845578 4.072271 2.930252 3.546468 4.629335 3.317203 2.251031 0.000000 2.877926 4.144622 3.834044 4.498675 2.422034 2.501155 3.671063 1.586108 2.454560 0.000000 4.144618 2.877926 4.498673 3.834056 2.422043 3.671061 2.501166 2.454557 1.586110 1.558893 0.000000 2.886367 2.886368 4.051916 4.051912 4.363777 4.689219 4.689220 1.557818 1.557815 2.407857 2.407852 0.000000 2.872535 4.004547 1.772127 2.826163 3.461755 3.624392 4.410860 1.534281 2.329178 2.537779 2.926964 2.377875 0.000000 4.004542 2.872539 2.826157 1.772129 3.461764 4.410862 3.624404 2.329174 1.534286 2.926965 2.537791 2.377872 1.364280 0.000000 3.634349 5.180759 3.673950 4.688804 1.449335 1.228615 3.546149 2.639582 3.513538 1.530015 2.462731 3.788549 2.974623 3.479597 0.000000 5.180767 3.634331 4.688815 3.673969 1.449364 3.546163 1.228610 3.513542 2.639578 2.462733 1.530012 3.788544 3.479604 2.974641 2.388942 0.000000 2.912900 4.745986 4.708316 5.559583 3.190421 2.836897 4.409597 2.205865 3.225552 1.101991 2.247176 2.825716 3.484139 3.936480 2.164909 3.250298 0.000000 4.745971 2.912905 5.559578 4.708332 3.190435 4.409592 2.836923 3.225542 2.205867 2.247175 1.101992 2.825704 3.936476 3.484150 3.250300 2.164907 2.460343 0.000000 3.153243 3.153248 4.145899 4.145893 5.281601 5.525695 5.525697 2.226179 2.226178 3.423173 3.423170 1.098956 2.662625 2.662619 4.710665 4.710663 3.843597 3.843587 0.000000 3.196260 3.196263 5.027237 5.027235 4.788085 5.037715 5.037717 2.237132 2.237129 2.626714 2.626707 1.102366 3.386717 3.386715 4.148013 4.148004 2.621243 2.621225 1.814679 0.000000 C9H4Cl4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.90649999999994 AuxInfo=1/0/N:12,10,11,13,14,15,16,8,9,3,4,1,2,6,7,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,14.1,15.1/rA:20ClClClClOO1O1CCCCCC3C3C3C3HHHH/rB:;;;;;;s1;s2;s8;s9s10;s8s9;s3s8;s4s9s13;s5s6s10;s5s7s11;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.4606659 0.3243153 0.3065114 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35324 LenC2= 6374 LenP2D= 20443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.26D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2409.90457523921 -2409.62253546997 0.282039769243 -2410.05690236148 -0.434366891511 -2410.10810521166 -0.051202850185 -2410.16500503614 -0.056899824473 -2410.18660255973 -0.021597523595 -2410.19092993229 -0.004327372556 -2410.19098503666 -0.000055104373 -2410.19100264289 -0.000017606226 -2410.19128024285 -0.000277599961 -2410.19127954633 0.000000696518 -2410.19128052326 -0.000000976936 -2410.19128072001 -0.000000196746 -2410.19128082233 -0.000000102321 -2410.19128082505 -0.000000002723 -2410.19128082520 -0.000000000150 -2410.19128082521 -0.000000000009 -2410.19128082524 -0.000000000026 -2410.19128083 18 2.402569321042e+03 -9.062939093397e+03 2.570389445870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216560. IVT= 141310 IEndB= 141310 NGot= 402653184 MDV= 200496825 LenX= 200496825 LenY= 200456384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206081626. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.49D-14 1.59D-09 XBig12= 3.56D+02 1.04D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.49D-14 1.59D-09 XBig12= 1.63D+02 2.73D+00. 60 vectors produced by pass 2 Test12= 1.49D-14 1.59D-09 XBig12= 1.23D+00 2.51D-01. 60 vectors produced by pass 3 Test12= 1.49D-14 1.59D-09 XBig12= 2.27D-03 5.57D-03. 59 vectors produced by pass 4 Test12= 1.49D-14 1.59D-09 XBig12= 2.14D-06 1.52D-04. 18 vectors produced by pass 5 Test12= 1.49D-14 1.59D-09 XBig12= 2.42D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 1.49D-14 1.59D-09 XBig12= 3.47D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.044 0.000 98.884 0.000 1.364 116.829 384.427 -0.001 151.380 0.000 4.262 203.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1182.900S Mon Jan 8 09:44:38 2018 -100.75014 -100.75014 -100.73331 -100.73331 -18.85456 -18.81334 -18.81333 -10.07752 -10.07750 -10.04231 -10.04230 -10.01574 -10.01526 -9.99207 -9.99200 -9.97042 -9.22876 -9.22873 -9.21213 -9.21208 -7.05513 -7.05513 -7.04075 -7.04074 -7.03969 -7.03968 -7.03840 -7.03839 -7.02383 -7.02383 -7.02369 -7.02369 -1.06487 -1.02273 -0.98123 -0.91661 -0.83888 -0.83409 -0.80614 -0.78895 -0.76369 -0.70345 -0.69646 -0.63705 -0.59554 -0.58643 -0.55728 -0.51826 -0.50728 -0.49854 -0.45806 -0.45044 -0.43995 -0.43778 -0.42917 -0.42095 -0.41184 -0.39774 -0.39769 -0.39461 -0.39202 -0.36767 -0.36549 -0.35320 -0.32784 -0.31289 -0.30619 -0.30587 -0.30311 -0.29659 -0.29624 -0.28750 -0.28448 -0.26060 -0.25210 -0.11409 -0.09831 -0.09124 -0.09086 -0.03447 -0.03085 -0.02204 0.02603 0.03627 0.04808 0.06564 0.08440 0.09209 0.10144 0.10399 0.12131 0.16054 0.16170 0.16935 0.17261 0.18844 0.19690 0.21981 0.22041 0.23866 0.25028 0.26872 0.27941 0.29848 0.29874 0.31453 0.31573 0.31589 0.33970 0.34873 0.36013 0.36916 0.38939 0.39302 0.39913 0.41227 0.41336 0.42321 0.44921 0.46809 0.47720 0.49159 0.49775 0.50530 0.51403 0.52938 0.55732 0.58679 0.60731 0.62669 0.64398 0.64416 0.66526 0.68824 0.69954 0.71183 0.71316 0.72087 0.72195 0.72822 0.74517 0.74907 0.77091 0.77370 0.79290 0.81781 0.86049 0.86710 0.87539 0.91297 0.93537 0.95415 0.98594 0.98789 1.01916 1.02016 1.05985 1.11583 1.12931 1.15243 1.17358 1.24569 1.28572 1.29394 1.43499 1.61603 1.67549 1.68547 5.80626 5.84212 5.84550 5.84969 5.86114 5.87201 5.87463 5.87876 5.88936 5.89557 5.90722 5.92221 8.67087 8.81624 8.90145 8.94427 22.26796 22.40620 22.41675 22.49171 22.54129 22.55791 22.59180 22.61605 22.66502 41.45345 41.49277 41.50264 217.55636 217.72922 217.82382 217.88054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl O O O C C C C C C C C C H H H H 0.049550 0.049550 0.087215 0.087212 -0.192960 -0.126151 -0.126136 -0.198557 -0.198556 -0.256470 -0.256464 -0.468853 -0.037689 -0.037692 0.181302 0.181299 0.337159 0.337159 0.317115 0.271966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl O O O C C C C C C C C C 0.049550 0.049550 0.087215 0.087212 -0.192960 -0.126151 -0.126136 -0.198557 -0.198556 0.080689 0.080694 0.120228 -0.037689 -0.037692 0.181302 0.181299 0.00000 6.46032020e-05 -8.20243767e-01 -1.85397724e+00 1.76043603e+02 -1.27443835e-04 9.88843551e+01 6.02640603e-05 1.36414802e+00 1.16828804e+02 -10.9817 -10.1856 -0.0022 -0.0021 -0.0014 10.2018 41.0108 78.3277 86.7339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9781 78.3128 86.7305 120.7414 125.2431 137.5949 150.0925 153.9178 182.8357 210.2537 270.5598 330.1858 338.5253 356.2078 394.1550 407.0512 457.6942 506.3699 525.0445 560.5839 569.0801 599.7899 642.6034 661.4930 680.1087 770.8911 778.4636 814.1109 845.5178 877.2641 925.3535 935.1083 992.6336 1000.3197 1055.7323 1060.8770 1071.8130 1092.5357 1102.1322 1122.5357 1167.2413 1214.2639 1214.8226 1257.7422 1264.8913 1279.0899 1476.1978 1586.6826 1710.9353 1776.2156 3051.8896 3063.3996 3075.2095 3143.4110 16.0852 20.8980 28.1444 19.0214 15.8884 20.8050 31.9458 28.2455 14.8541 10.2583 12.2648 9.3583 26.4139 9.8659 5.7343 6.1407 5.2963 5.9910 5.7679 5.6310 13.3706 12.1055 9.8225 5.1141 7.0551 6.4332 4.7841 10.3234 8.0220 4.7850 5.4339 3.9861 1.9939 4.1990 3.3508 2.5845 3.9620 3.4374 2.9910 8.4047 1.8363 1.4477 2.0515 1.5002 1.4923 1.6002 1.0980 11.7367 13.0576 12.8878 1.0617 1.0856 1.0862 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